input
stringlengths
7
3.57k
mc_labels
sequence
CC(C)CCCCN=C(O)N1.C1(C)(C)C(C)(C)C(=O)O
[ 286.22564282, 0.8666666666666667, 5, 3, 0, 5, 20, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
C#CC(C)(C)N=C(O)C54.O57.c17cc(C)c2ncc3cc2c1.C63.O6C.S4C
[ 372.15076362800005, 0.4, 5, 1, 2, 6, 26, 7, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC5.O65.C6(=O)C=7.C1=7CC[C@H]2[C@@H]3CC=C4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
[ 371.246043916, 0.7391304347826086, 4, 0, 4, 4, 27, 2, 0, 3, 1, 4, 0, 0, 0, 2, 1, 3 ]
CC12CC[C@]3(CC35OC1=CC=C(c1ccc6cc1)C2.N75.C7[C@@H]8O.c18ccc[nH+]c1.S6/N=C1\C=CC2=C(O)CCC2=C1
[ 566.24718943209, 0.35294117647058826, 6, 4, 7, 7, 41, 7, 0, 4, 1, 5, 1, 1, 2, 1, 1, 2 ]
Fc1ccc4cc1Cl.N4[C@H]1CCCc2ccccc21
[ 275.08770538000005, 0.25, 1, 1, 3, 3, 19, 2, 0, 1, 0, 1, 2, 0, 2, 0, 0, 0 ]
CC3(F)F.O32.C12CNCCO1
[ 167.075785032, 1, 3, 1, 1, 5, 11, 2, 0, 0, 1, 1, 0, 0, 0, 0, 1, 1 ]
CC4.O43.c13ccccc1C(O)=Nc1sc2c(c1C(O)=NC1CC[S+](=O)([O-])C1)CCC(C)C2
[ 476.1439639959999, 0.4782608695652174, 7, 2, 4, 9, 32, 6, 0, 1, 1, 2, 1, 1, 2, 0, 1, 1 ]
CC[C@H](C)N=C(O)[C@H]3C.N32.[C@@H]12CCOC1=O
[ 228.1473925, 0.8181818181818182, 5, 2, 1, 5, 16, 5, 0, 0, 1, 1, 0, 0, 0, 0, 1, 1 ]
OC(CCC4=NNc1c(F)cccc1Cl.c14nnc3o1.c13ccccc1
[ 374.094581652, 0.16666666666666666, 6, 2, 3, 8, 26, 7, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
CC(C)C4.O47.C17CCN6CC1.C65=O.c15ccc([N+](=O)[O-])c2cccnc12
[ 357.16885621600005, 0.47368421052631576, 7, 0, 3, 7, 26, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
OC1=NC5NC4C1.N15CCN6CC1.C67.c17cccs1.C84.N18CCN9CC1.c19ccccc1F
[ 472.24205889600006, 0.5416666666666666, 7, 2, 5, 9, 33, 6, 0, 0, 3, 3, 1, 1, 2, 0, 2, 2 ]
C=CC=3.C=3C1=C(C(C)C=5C=CCC=C1.C=5C(=O)C1=CC=CCC=C1O4.C4C.CC
[ 390.255880328, 0.2962962962962963, 2, 0, 2, 2, 29, 8, 0, 2, 0, 2, 0, 0, 0, 0, 0, 0 ]
O=C43.[C@H]13CC1(F)F.N14CC[C@H](O)C12CCCC2
[ 245.122735224, 0.9166666666666666, 3, 1, 3, 5, 17, 1, 0, 2, 1, 3, 0, 0, 0, 2, 1, 3 ]
CO3.[C@H]13C[C@@H](C(O)=Nc2ccc(Cl)cc25N(C)C1.C45=O.N14CCCC1
[ 365.150619308, 0.5555555555555556, 6, 1, 3, 7, 25, 4, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CO7.c17ccccc18.C348.N53.C5(=O)C6=O.N62.c12ccc(F)cc1F.c14ccccn1
[ 397.1237978440001, 0.09523809523809523, 6, 2, 3, 8, 29, 5, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
CC7.O75.c15cc6cc8c1%11.c16cn(S(=O)(=O)c2ccc4cc2)[nH]c1=N.O4C.O98.C9C.O%10%11.C%10C
[ 461.162056584, 0.3181818181818182, 9, 2, 3, 10, 32, 10, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
CO6.c16cc(C(O)=NCC57cc8c19.c17ccco1.N15CCN4CC1.c14ccccc1F.O8C.O9C
[ 483.21694927999994, 0.34615384615384615, 8, 1, 4, 9, 35, 9, 0, 0, 1, 1, 2, 1, 3, 0, 1, 1 ]
CC6.O64.c14cccc(N=C(O)N2CCN7C(C#N)C2)c1.C75.c15ccccc1
[ 364.189926008, 0.3333333333333333, 6, 1, 3, 6, 27, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CO5.c15ccc(C)cc1S7(=O)=O.N17CCC[C@H]4C1.N64C.C6C3.c13cccc[nH+]1
[ 404.20023924009, 0.47619047619047616, 6, 1, 3, 7, 28, 7, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CS5(=O)=O.N15CCC[C@H](C(O)=NC24CCOCC2)C1.c14cccc(Br)c1
[ 444.07184037999997, 0.6111111111111112, 6, 1, 3, 8, 26, 4, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CC2.c12cnc4s1.C4N=C(O)CCN=C(O)O3.C3C(F)(F)F
[ 339.086447032, 0.5833333333333334, 6, 2, 1, 10, 22, 7, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
CN5C.[C@@H]56CN=C(O)C3.c13csc4n1.c14ccccn1.c16ccccc1
[ 366.15143232400004, 0.25, 5, 1, 3, 6, 26, 7, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
O=C1CCc2cc4ccc2N1.O54.C56.c16cnc(Cl)cn1
[ 289.061804304, 0.21428571428571427, 5, 1, 3, 6, 20, 3, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
Cc1cc5c3cc1F.n15nnn(C)c1=O.O43.C4CF
[ 270.092832064, 0.36363636363636365, 6, 0, 2, 8, 19, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC4C.O43.c13cncc(C(O)=Nc2sccc2C#N)c1
[ 287.072847656, 0.21428571428571427, 5, 1, 2, 6, 20, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
Cc1ccc3cc1.C3N=C(O)c1ccccc1N=C(O)C5.O45.C46=O.c16ccsc1
[ 408.11437811999997, 0.13636363636363635, 6, 2, 3, 7, 29, 7, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
CC5.O45.C4(=O)C1=C(C)N=C(S)N[C@H]12.c12cc(Cl)ccc13.O63.C6C
[ 354.08049114799996, 0.375, 5, 1, 2, 7, 23, 5, 0, 0, 1, 1, 1, 0, 1, 0, 0, 0 ]
CCCC8.N84C.C45.C15CCN6CC1.C63=O.c13ccccc19.C79.O7C
[ 332.246378264, 0.65, 4, 0, 2, 4, 24, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CCS(=O)(=O)c1ccc3cc1.N43.C4(=O)C5C.c15ccc(Cl)s1
[ 357.02601305200005, 0.26666666666666666, 4, 1, 2, 7, 22, 5, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CO7.C17CCC(S%10(=O)=O)CC1.N1%10CCC5CC1.c15nc8no1.c18ccc(C=N)c6c1.N96.C9(C)C
[ 489.24097560000007, 0.625, 9, 2, 4, 10, 34, 8, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]
CC1=C(C(O)=Nc2ccc3[nH]nc6c3c2)C7NC(O)=N1.N65.c15ccc(F)cc1.c17cc(F)cc(F)c1
[ 492.15215850800007, 0.08, 8, 5, 5, 11, 36, 5, 0, 0, 1, 1, 3, 1, 4, 0, 0, 0 ]
CC4.N467.C6C.C7CCC3C.N3C(=NC)N2.C28.c18ccc5cc1.C5(N)=O.I
[ 475.180808708, 0.5789473684210527, 6, 4, 1, 7, 26, 10, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CO4.C46=O.C16C2C=C(C)C(C2)C13.C53=O.O5C
[ 224.104858992, 0.6666666666666666, 4, 0, 2, 4, 16, 2, 0, 2, 0, 2, 0, 0, 0, 1, 0, 1 ]
CO5.c15ccc6cc1.c16cncc(C(O)=NC2CC(=O)N4C2)c1.C4(C)(C)C
[ 367.18959166, 0.38095238095238093, 6, 1, 3, 6, 27, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
C[C@@H]4C(O)=NC(O)=NC(C)(C)C.O54.C5(=O)C1=C2CCC(C=6=C2Nc2ccccc21.C1=6C=CC(=O)C=C1
[ 487.210721028, 0.2857142857142857, 8, 3, 4, 8, 36, 4, 0, 2, 1, 3, 1, 0, 1, 0, 0, 0 ]
CCCC7.O57.C5(=O)C=3C#N.C=3c1ccc4cc1.O84.C86.c16cc(F)ccc1F
[ 371.133299908, 0.23809523809523808, 4, 0, 2, 6, 27, 8, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
CCCC1C.N13.C3C(O)C2.O2C
[ 175.157228912, 1, 3, 2, 0, 3, 12, 7, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CCC4.N462.C6C7.N73.C35.c15ccc([N+](=O)[O-])cc1.c12cc(=O)n(C)c(=O)n1C
[ 375.19065428000005, 0.4444444444444444, 9, 1, 2, 9, 27, 9, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CCN=C(O)N3.c13nc2c(c5c1C#N)CCCC2.C45=O.O4C
[ 302.13789043599996, 0.4666666666666667, 7, 2, 2, 7, 22, 3, 0, 1, 0, 1, 0, 1, 1, 0, 0, 0 ]
c1cncc8c1.c18cc7ccn1.c17cc6cc9c1.c16ccnc%10c1.c1%10cccnc1.c19ccnc%11c1.c1%11cccnc1
[ 540.206244768, 0, 6, 0, 7, 6, 42, 6, 0, 0, 0, 0, 1, 6, 7, 0, 0, 0 ]
CN42.C45.C15CCC1.C123CCCC1(C)C.C3N
[ 224.22524889599998, 1, 2, 2, 2, 2, 16, 4, 0, 2, 0, 2, 0, 0, 0, 2, 0, 2 ]
Cc1ccc(S3(=O)=O)cc1.N13C=CCC[C@H]15.C45.O4[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
[ 505.21069151, 0.3103448275862069, 4, 0, 4, 6, 35, 7, 0, 0, 1, 1, 3, 0, 3, 0, 0, 0 ]
CO5.C5C(O)=NC4.[C@@H]14CO[C@H]2CN6C[C@@H]12.C67.c17sccc1C
[ 324.150763628, 0.6875, 5, 1, 3, 6, 22, 6, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CC(C)C8.C18C(=O)N2C3CCC=CC3=C(CC3N=C(O)c4ccccc4-n4c3nc3ccccc3c4=O)C2(O)N17.C7(=O)C(N)CCCN=C(O)O5.C56.c16ccccc1.Cl
[ 821.3303745559999, 0.36363636363636365, 14, 5, 8, 15, 59, 11, 0, 1, 3, 4, 3, 1, 4, 0, 1, 1 ]
CC7.n17nc(C(O)=NC4c(C)c15.c14cccc3c1.C3(F)(F)F.O56.c16ccccc1[N+](=O)[O-]
[ 448.13583974799997, 0.23809523809523808, 8, 1, 3, 11, 32, 7, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
C=CC5.N536.C3C=C.C6C[C@H]4O.c14ccc2c(c1)ncn2C
[ 285.184112356, 0.35294117647058826, 4, 1, 2, 4, 21, 8, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
O=C1C=C/C(=C\NN=C(O)N3C=C1Br.c13ccc(Cl)cc1
[ 366.9723163720001, 0, 5, 3, 2, 7, 21, 3, 0, 1, 0, 1, 1, 0, 1, 0, 0, 0 ]
CCCC2N=C(O)C=5.C=5c1ccc4cc1.C34=O.O3C.c12nn[nH]n1
[ 329.14878946800013, 0.3125, 8, 2, 2, 8, 24, 7, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1cc2occ(O)c2c(C)c13.c13cccc6c1.C46.O45.C15CCCCO1
[ 352.16745924799994, 0.36363636363636365, 4, 1, 4, 4, 26, 4, 0, 0, 1, 1, 2, 1, 3, 0, 1, 1 ]
CO4.C143CCC(C)(C)CC1.c13nc(N)c(C)s1
[ 254.145284324, 0.7692307692307693, 3, 2, 2, 4, 17, 2, 0, 1, 0, 1, 0, 1, 1, 1, 0, 1 ]
CN1.C1CC[C@H](N)C(O)=NCC(O)CO
[ 219.158291532, 0.8888888888888888, 6, 6, 0, 6, 15, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC6.N63.C3(C4C2.O45.c15ccc(Cl)cc1.c12ccn(C)n1
[ 293.12948994000004, 0.4, 4, 1, 2, 5, 20, 7, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
O=C(O)C%13.N%138%16.C8C%11.O%11%14.C%14C%15.O%159.C9CN=C(O)C7.O7%12.C%12C(F)(F)C(F)(F)C6.O6%10.C%105.c15ccc2ccc3cccc4ccc1c2c34.C%16C(=O)O
[ 680.2356936120001, 0.42424242424242425, 11, 3, 4, 15, 48, 22, 0, 0, 0, 0, 4, 0, 4, 0, 0, 0 ]
CC6.c16cnc3s1.C3N=C(O)N5.c15cccc(N=C(O)O4c1.C4C(C)C
[ 376.156911628, 0.3888888888888889, 7, 3, 2, 8, 26, 7, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
C1=C(C4COCC1.N43.C3C5.c15cccs1
[ 223.103085164, 0.5, 2, 1, 2, 3, 15, 5, 0, 0, 1, 1, 0, 1, 1, 0, 0, 0 ]
CC5.N15CCC[C@@H](N=C(O)N4C1.[C@H]14COc2ccccc2C1
[ 303.19467704, 0.5882352941176471, 5, 2, 3, 5, 22, 3, 0, 0, 2, 2, 1, 0, 1, 0, 1, 1 ]
Cc1ccc(C2=NN=C/C2=C\N3cc1.c13sccc1C(O)=Nc1ccc(Cl)cc1
[ 420.081159844, 0.045454545454545456, 5, 2, 4, 7, 29, 5, 0, 0, 1, 1, 2, 1, 3, 0, 0, 0 ]
CC1=C(O4CC2=c3nc(S)sc3=C(C)C2=C1.C4C(=O)O
[ 307.033685276, 0.2857142857142857, 4, 1, 3, 6, 20, 3, 0, 2, 0, 2, 0, 1, 1, 0, 0, 0 ]
O=[N+]([O-])c1ccccc14.N324.c12nn[nH]n1.C3(F)(C(F)(F)F)C(F)(F)F
[ 374.03622094, 0.3, 8, 1, 2, 15, 25, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
O=C1OCCCN14.C43.c13ccc5cn1.c15ccccc1
[ 268.121177752, 0.25, 4, 0, 3, 4, 20, 3, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO5.C5C(O)C7.N17CCC4CC1.N84.C836.c16ccc(C)cc1.C13CC1
[ 332.246378264, 0.7, 4, 2, 3, 4, 24, 8, 0, 1, 1, 2, 1, 0, 1, 1, 1, 2 ]
C=CCC=1C=C.C=1(C)NN=C
[ 150.115698448, 0.2222222222222222, 2, 1, 0, 2, 11, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Oc1ccc3cc1.C13SCCC15.N45.C46.c16ccc(Br)cc1
[ 363.029247296, 0.29411764705882354, 2, 2, 3, 4, 21, 4, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
C=CC2.N42C.C45=O.c15occc13.C3S(=O)(=O)c1ccccc1
[ 319.08782902400003, 0.1875, 5, 0, 2, 6, 22, 6, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1cccc2c1OCCC3C2O.N3=C(O)CC(C)C
[ 277.167793596, 0.5625, 4, 2, 2, 4, 20, 3, 0, 0, 1, 1, 1, 0, 1, 0, 0, 0 ]
N#CC14CCSc2ccccc21.N43.C3C(F)(F)F
[ 272.059504012, 0.4166666666666667, 2, 1, 2, 6, 18, 2, 0, 0, 1, 1, 1, 0, 1, 0, 0, 0 ]
CCCCCCCCCCCCCCCCCCCCCCCC4=O.O47.C7(C3C2.O63.C6(=O)CCCCCCCCCCCC.O25.C15OC8C(O)C(O)C1O.C8O
[ 800.637749016, 0.9565217391304348, 10, 4, 1, 10, 56, 40, 0, 0, 1, 1, 0, 0, 0, 0, 1, 1 ]
CC(O)=Nc1ccc4cc1.C54=O.N15CCCC2(CCCNC2)C1
[ 315.19467704, 0.5555555555555556, 5, 2, 3, 5, 23, 2, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CCC4=O.c14ccc6cc1.O56.C5[C@H](O)C7.N732.C3C.C2C(O)=[NH+]C(C)(C)C
[ 365.24348395609, 0.6, 6, 3, 1, 6, 26, 10, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CC(O)CC(O)C(C)C(O)C2=O.c12ccccc1
[ 252.13615912, 0.5, 4, 3, 1, 4, 18, 6, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
Cc1ccc(S(=O)O3cc1.c13ccc(F)cc1
[ 250.046378812, 0.07692307692307693, 2, 0, 2, 4, 17, 3, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
OC1=C2C(=Nc3nonc3N[C@H]25C[C@H]4C1.c15ccccc1.c14cccs1
[ 364.09939675199996, 0.21052631578947367, 6, 2, 5, 7, 26, 2, 0, 1, 1, 2, 1, 2, 3, 0, 0, 0 ]
CC5.N563.C6C(O)=NCC2C.c12ccccc1.C3C(O)=Nc1cccc4c1.O4C
[ 383.22089178799996, 0.36363636363636365, 6, 2, 2, 6, 28, 10, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
CC5.n15c4nnc1%10.S4C=9C(=O)O.C=9c1ccc6o1.c16ccc(C)cc1Br.c1%10cc7cc8c1.O7C.O8C
[ 569.062003968, 0.19230769230769232, 8, 1, 4, 10, 36, 9, 0, 0, 0, 0, 2, 2, 4, 0, 0, 0 ]
CC6O.c16ccc7c5c1.O78.c18ccc9nc1.C9N=C(O)C1(N=C(O)c2ccn(C)c(=O)c2)CC1.C5(F)(F)F
[ 530.17770456, 0.3076923076923077, 9, 3, 4, 12, 38, 8, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
Cc1c6cccc1Cl.O56.C53.c13ccc(C=4o1.C=4C7=O.c17ccn(C)n1
[ 356.09277008400005, 0.15789473684210525, 5, 0, 3, 6, 25, 6, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
C[C@@H]1[C@H](O)CO[C@]5(C)[C@@H]1O.O53.C3C6.[C@@H]16C[C@@H](O)[C@]4(O)O1.C4O
[ 322.16276779199995, 1, 8, 5, 2, 8, 22, 5, 0, 0, 2, 2, 0, 0, 0, 0, 2, 2 ]
O=C5CC6.n16ccc2cc(S4(=O)=O)ccc21.N14CCCCCC1.N15CCC2(CC1)OCCO2
[ 475.214092156, 0.625, 8, 0, 5, 9, 33, 5, 0, 0, 3, 3, 1, 1, 2, 0, 3, 3 ]
Cc1c5cccc1C=8.C=8c1cc4ccc13.C64.N67.C7(C)(CO)C(=O)O.C3(F)(F)F.c15ccccn1
[ 470.18172732000005, 0.23076923076923078, 5, 3, 3, 8, 34, 8, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
C[C@H](N=C(O)[C@H](C3N=C(O)[C@@H]1CCCN14C(=O)O.c13ccc(O)cc1.C4(=O)[C@H](C)N=C(O)[C@H](CCC5N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](C2N=C(O)[C@H](CCC6N=C(O)[C@@H](N)CCC(=N)O.N5C(=N)N.c12ccc(O)cc1.N6C(=N)N
[ 1137.56794008, 0.5, 31, 24, 3, 31, 81, 33, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CC4.O4C1=C(/C(C)=N/O3N(C)S(=O)(=O)c2ccccc21.C3C(O)=Nc1cccc5c1.O5C
[ 459.14640652, 0.2727272727272727, 9, 1, 3, 10, 32, 8, 0, 0, 1, 1, 2, 0, 2, 0, 0, 0 ]
CCC4(CC)C3C2.c14ccccc1.c12ncnn1C.N3C
[ 286.215746832, 0.5294117647058824, 4, 1, 2, 4, 21, 7, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC(C)[C@@H]4N=C(O)c1cc2ccccc2n1C.c14nc3no1.C13CC1
[ 338.174275944, 0.42105263157894735, 6, 1, 4, 6, 25, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
CO7.c17ccc8cc19.C8C%10.N%105.S5(=O)(=O)c1cn4nc16.C4%11.c1%11ccccc1.c16cccs1.O9C
[ 483.12864828000005, 0.20833333333333334, 7, 1, 4, 9, 33, 10, 0, 0, 0, 0, 2, 2, 4, 0, 0, 0 ]
CN=C(O)[C@@H](N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](S)CC2C(C)(C)C.N12C(=O)N(C)C(C)(C)C1=O
[ 499.28284041200004, 0.782608695652174, 10, 3, 1, 11, 34, 10, 0, 0, 1, 1, 0, 0, 0, 0, 1, 1 ]
O=[N+]([O-])c1cn[nH]c1C(O)=N3.c13ccc2n[nH]cc2c1
[ 272.065788116, 0, 9, 3, 3, 9, 20, 3, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CC7.O78.c18ccc4cc1.c14c(C)sc2ncn5c(=O)c12.[C@@H]5(CC)C6=O.O6C
[ 386.1300281839999, 0.35, 6, 0, 3, 7, 27, 6, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
Cc1ccc4cc1C.N64.C6(=O)CC7.c17nc5no1.c15ccc(F)cc1
[ 339.13830503599996, 0.21052631578947367, 5, 1, 3, 6, 25, 5, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
C=C(C)[C@@H]1C[C@H]4C(C)=C(CC3C1(C)C.O4C.C13(C)CCCCC1
[ 318.292265836, 0.8181818181818182, 1, 0, 2, 1, 23, 5, 0, 2, 0, 2, 0, 0, 0, 1, 0, 1 ]
CC(N=C(O)N2C3=O.C12CCCC1.N13CCCCC1C
[ 281.210327104, 0.8666666666666667, 5, 2, 2, 5, 20, 3, 0, 1, 1, 2, 0, 0, 0, 1, 1, 2 ]
Cc1ccc4cc1.C4C(N)CC3.O32.C2C(C)C
[ 235.19361442, 0.6, 2, 2, 1, 2, 17, 7, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
Cc1nn2c(C=6c5nc2s1.C1=6C(=N)N2N=CSC2=NC1=O.c15ccccc1
[ 393.046649972, 0.058823529411764705, 8, 1, 5, 10, 27, 2, 0, 0, 2, 2, 1, 2, 3, 0, 0, 0 ]
CO5.C53=O.C134CC1.c14cccc6c1.C6Br
[ 268.009891756, 0.4166666666666667, 2, 0, 2, 3, 15, 3, 0, 1, 0, 1, 1, 0, 1, 1, 0, 1 ]
O=C(O)C3.c13ncc2cn1.C2(F)F
[ 188.039733872, 0.2857142857142857, 4, 1, 1, 6, 13, 3, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
Cc1ccc(Cl)cc12.C32O.C13CC14.c14ccccc1
[ 272.096792844, 0.29411764705882354, 1, 1, 3, 2, 19, 3, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]
CCCCCCCC4.O43.c13nc(=NCC)[nH]c2[nH]cnc12
[ 291.20591042, 0.6666666666666666, 6, 2, 2, 6, 21, 9, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
Cc1ccccc12.O42.C4[C@@H](C)N=C(O)C[C@H]53.N5C(=N)O.c13cccs1
[ 361.14601259600005, 0.3333333333333333, 6, 4, 2, 7, 25, 8, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
O=C3C8.S84.C4C(O)=NC5.c15ccc6c(F)c1.O67.c17cccnc1.c13ccccc1
[ 410.110041688, 0.13636363636363635, 5, 1, 3, 7, 29, 9, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
O=S4(=O)c1cc(C(O)=NCC3ccc1Cl.[C@@H]13CCCO1.N14CCCCCC1
[ 414.13800602400005, 0.631578947368421, 6, 1, 3, 8, 27, 6, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CO5.c15cc2nc7[nH]c(=NC3CCC4CC3)c2cc16.N17CCCC1.C4N.O6C
[ 385.247775232, 0.6190476190476191, 7, 3, 4, 7, 28, 5, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]